Hypocrellutin A

Details

• Internal ID: e228d0c1-ce4e-4068-9b6d-67ad684a865b
• Taxonomy: Organoheterocyclic compounds > Pyranopyridines
• IUPAC Name: (1R,9S,11S,13S,14R)-4-hydroxy-9,11,13,14-tetramethyl-8-oxa-4-azatricyclo[7.4.1.02,7]tetradeca-2(7),5-dien-3-one
• InChI: InChI=1S/C16H23NO3/c1-9-7-10(2)13-11(3)16(4,8-9)20-12-5-6-17(19)15(18)14(12)13/h5-6,9-11,13,19H,7-8H2,1-4H3/t9-,10-,11+,13+,16-/m0/s1
• InChI Key: ABYQDZGVWZQEIE-CTSUJBPDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₃NO₃
• Molecular Weight: 277.36 g/mol
• Exact Mass: 277.16779360 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.02
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9695	96.95%
Caco-2	+	0.7306	73.06%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4193	41.93%
OATP2B1 inhibitior	-	0.8586	85.86%
OATP1B1 inhibitior	+	0.9300	93.00%
OATP1B3 inhibitior	+	0.9434	94.34%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9551	95.51%
P-glycoprotein inhibitior	-	0.8911	89.11%
P-glycoprotein substrate	-	0.7815	78.15%
CYP3A4 substrate	+	0.5688	56.88%
CYP2C9 substrate	-	0.6079	60.79%
CYP2D6 substrate	-	0.8206	82.06%
CYP3A4 inhibition	-	0.9064	90.64%
CYP2C9 inhibition	-	0.7361	73.61%
CYP2C19 inhibition	-	0.6065	60.65%
CYP2D6 inhibition	-	0.8880	88.80%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	-	0.8805	88.05%
CYP inhibitory promiscuity	-	0.8017	80.17%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.4774	47.74%
Eye corrosion	-	0.9825	98.25%
Eye irritation	-	0.9726	97.26%
Skin irritation	-	0.7905	79.05%
Skin corrosion	-	0.9321	93.21%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7104	71.04%
Micronuclear	-	0.5341	53.41%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8056	80.56%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.6706	67.06%
Acute Oral Toxicity (c)	III	0.5924	59.24%
Estrogen receptor binding	+	0.7097	70.97%
Androgen receptor binding	+	0.7288	72.88%
Thyroid receptor binding	+	0.7090	70.90%
Glucocorticoid receptor binding	+	0.6738	67.38%
Aromatase binding	+	0.5622	56.22%
PPAR gamma	-	0.5342	53.42%
Honey bee toxicity	-	0.8855	88.55%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.6843	68.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.12%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.52%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.63%	93.40%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.55%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.32%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.04%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.49%	89.00%
CHEMBL4208	P20618	Proteasome component C5	85.13%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.11%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.88%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.12%	97.25%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.90%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591285
• LOTUS: LTS0028780
• wikiData: Q104908951